cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

C16H17N2O3S- — CID 6949082

IUPACcis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])sc2c1
InChIInChI=1S/C16H18N2O3S/c1-9-6-7-12-13(8-9)22-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11+/m1/s1
InChIKeyCDLAWVHZBLNLRI-MNOVXSKESA-M
MW317.39 g/mol
LogP2.10
Rot. Bonds3

About cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6949082) has the molecular formula C16H17N2O3S- and a molecular weight of 317.39 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6949082
Molecular FormulaC16H17N2O3S-
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Namecis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])sc2c1
InChIInChI=1S/C16H18N2O3S/c1-9-6-7-12-13(8-9)22-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11+/m1/s1
InChIKeyCDLAWVHZBLNLRI-MNOVXSKESA-M
XLogP2.10
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913
cis-(1R,2S)-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11860910
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119674535
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119263420
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 18072655
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide;hydrochloride
CID 119263430
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63042489
2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 6949082) is cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is Cc1ccc2nc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])sc2c1.
What is the InChIKey of cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is CDLAWVHZBLNLRI-MNOVXSKESA-M. The full InChI is InChI=1S/C16H18N2O3S/c1-9-6-7-12-13(8-9)22-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).